methyl 6-(2,3,5-trifluoroanilino)pyrazine-2-carboxylate

C12H8F3N3O2 — CID 66451689

IUPACmethyl 6-(2,3,5-trifluoroanilino)pyrazine-2-carboxylate
SMILESCOC(=O)c1cncc(Nc2cc(F)cc(F)c2F)n1
InChIInChI=1S/C12H8F3N3O2/c1-20-12(19)9-4-16-5-10(18-9)17-8-3-6(13)2-7(14)11(8)15/h2-5H,1H3,(H,17,18)
InChIKeyNTXLMTQXXTWJNH-UHFFFAOYSA-N
MW283.21 g/mol
LogP2.42
Rot. Bonds3

About methyl 6-(2,3,5-trifluoroanilino)pyrazine-2-carboxylate

methyl 6-(2,3,5-trifluoroanilino)pyrazine-2-carboxylate (PubChem CID 66451689) has the molecular formula C12H8F3N3O2 and a molecular weight of 283.21 g/mol. Its IUPAC name is methyl 6-(2,3,5-trifluoroanilino)pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-(2,3,5-trifluoroanilino)pyrazine-2-carboxylate
PubChem CID66451689
Molecular FormulaC12H8F3N3O2
Molecular Weight283.21 g/mol
Exact Mass283.06
IUPAC Namemethyl 6-(2,3,5-trifluoroanilino)pyrazine-2-carboxylate
SMILESCOC(=O)c1cncc(Nc2cc(F)cc(F)c2F)n1
InChIInChI=1S/C12H8F3N3O2/c1-20-12(19)9-4-16-5-10(18-9)17-8-3-6(13)2-7(14)11(8)15/h2-5H,1H3,(H,17,18)
InChIKeyNTXLMTQXXTWJNH-UHFFFAOYSA-N
XLogP2.42
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.21
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(2,3,5-trifluoroanilino)pyrazine-2-carboxylate?
The IUPAC name of methyl 6-(2,3,5-trifluoroanilino)pyrazine-2-carboxylate (CID 66451689) is methyl 6-(2,3,5-trifluoroanilino)pyrazine-2-carboxylate.
What is the SMILES notation for methyl 6-(2,3,5-trifluoroanilino)pyrazine-2-carboxylate?
The canonical SMILES for methyl 6-(2,3,5-trifluoroanilino)pyrazine-2-carboxylate is COC(=O)c1cncc(Nc2cc(F)cc(F)c2F)n1.
What is the InChIKey of methyl 6-(2,3,5-trifluoroanilino)pyrazine-2-carboxylate?
The InChIKey is NTXLMTQXXTWJNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3N3O2/c1-20-12(19)9-4-16-5-10(18-9)17-8-3-6(13)2-7(14)11(8)15/h2-5H,1H3,(H,17,18).
What are the key properties of methyl 6-(2,3,5-trifluoroanilino)pyrazine-2-carboxylate?
methyl 6-(2,3,5-trifluoroanilino)pyrazine-2-carboxylate has a molecular weight of 283.21 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(2,3,5-trifluoroanilino)pyrazine-2-carboxylate is sourced from PubChem (CID 66451689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).